check_parameter_bounds

despasito.parameter_fitting.fit_functions.check_parameter_bounds

check_parameter_bounds(optimization_parameters, Eos, bounds)

Check that provided parameter bounds are within reasonable limits defined in Eos object.

Parameters:

• optimization_parameters (dict) – Parameters used in global optimization algorithm

  • fit_parameter_names (list[str]) - This list contains the name of the

  parameter being fit (e.g. epsilon). See EOS documentation for supported parameter names. Cross interaction parameter names should be composed of parameter name and the other bead name separated by an underscore (e.g. epsilon_CO2).

• Eos (obj) – Equation of state object that writes pressure, max density, fugacity coefficient, updates parameters, and evaluates parameter fitting objective function. See equation of state documentation for more details.

• bounds (numpy.ndarray) – List of length equal to fit_parameter_names with lists of pairs for minimum and maximum bounds of parameter being fit. Defaults defined in Eos object are broad, so we recommend specification.

Returns:

new_bounds – Checked with Eos object method, this list has a length equal to fit_parameter_names with lists of pairs for minimum and maximum bounds of parameter being fit. Bounds are adjusted to remain within limits set by Eos object.

Return type:

list[tuple]